Geometry & MOs

Info

ID:

449888

PubChem CID:

135302310

Reduced:

NO2H19C22 (1)

Stoich.:

AB2C19D22 (1)

Weight, g/mol:

492.272318

ΔHf, kcal/mol:

10.41

Dipole, Da:

4.89

IP(EA), eV:

 -8.43(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4S,5S)-5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C=CC(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)CC3=CC=CC=C3

DOS

IR

Vibrations